9-[2-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazol-9-yl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

C42H32N6 — CID 176782198

IUPAC9-[2-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazol-9-yl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
SMILESCc1cc(C)c(N2CN(c3ccc4c5ccccc5n(-c5ccc6c7ccncc7n7ccnc7c6c5)c4c3)c3ccccc32)c(C)c1
InChIInChI=1S/C42H32N6/c1-26-20-27(2)41(28(3)21-26)47-25-46(37-10-6-7-11-38(37)47)29-12-15-33-32-8-4-5-9-36(32)48(39(33)23-29)30-13-14-31-34-16-17-43-24-40(34)45-19-18-44-42(45)35(31)22-30/h4-24H,25H2,1-3H3
InChIKeyCFNCUIDBTQLUMN-UHFFFAOYSA-N
MW620.76 g/mol
LogP10.31
Rot. Bonds3

About 9-[2-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazol-9-yl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

9-[2-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazol-9-yl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 176782198) has the molecular formula C42H32N6 and a molecular weight of 620.76 g/mol. Its IUPAC name is 9-[2-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazol-9-yl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

Compound Name9-[2-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazol-9-yl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
PubChem CID176782198
Molecular FormulaC42H32N6
Molecular Weight620.76 g/mol
Exact Mass620.27
IUPAC Name9-[2-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazol-9-yl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
SMILESCc1cc(C)c(N2CN(c3ccc4c5ccccc5n(-c5ccc6c7ccncc7n7ccnc7c6c5)c4c3)c3ccccc32)c(C)c1
InChIInChI=1S/C42H32N6/c1-26-20-27(2)41(28(3)21-26)47-25-46(37-10-6-7-11-38(37)47)29-12-15-33-32-8-4-5-9-36(32)48(39(33)23-29)30-13-14-31-34-16-17-43-24-40(34)45-19-18-44-42(45)35(31)22-30/h4-24H,25H2,1-3H3
InChIKeyCFNCUIDBTQLUMN-UHFFFAOYSA-N
XLogP10.31
TPSA41.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.76
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-[2-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazol-9-yl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene with MolForge

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Related Compounds

18,22-diphenyl-5,8,11,18,22-pentazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,23,25,27,29-tetradecaene
CID 159099860
27,31-diphenyl-6,10,13,27,31-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,21,23,25,28-tetradecaene
CID 163894059
5-(4-tert-butyl-2-pyridinyl)-11-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]phenoxy]indolo[3,2-b]carbazole
CID 176782965
18,28-diphenyl-5,8,12,18,28-pentazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.021,29.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,19(31),20,22,24,26,29-tetradecaene
CID 157379128
9-phenyl-9,15,18,21-tetrazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19(24),20,22-undecaene
CID 159401186
21-phenyl-4,7,10,21-tetrazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3,5,8(13),9,11,15,18,20(28),22,24,26,29-tetradecaene
CID 157065895
18,28-diphenyl-5,10,13,18,28-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,19(31),20,22,24,26,29-tetradecaene
CID 163647461
9-pyridin-2-yl-2-[3-[1-(2,4,6-trimethylphenyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazole
CID 140958316
1,3-bis(2,4,6-trimethylphenyl)-2H-benzimidazole
CID 66843107
2-[3-[1-(4-tert-butyl-2,6-dimethylphenyl)-2H-imidazo[4,5-c]pyridin-3-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176782231
22-phenyl-5,8,11,22-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.023,28]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),23,25,27-tetradecaene
CID 159379033
28-phenyl-5,8,11,28-tetrazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.021,29.022,27]hentriaconta-1,3(15),4,6,9(14),10,12,16,18(30),19,21(29),22,24,26-tetradecaene
CID 157364303

Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazol-9-yl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
The IUPAC name of 9-[2-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazol-9-yl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 176782198) is 9-[2-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazol-9-yl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.
What is the SMILES notation for 9-[2-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazol-9-yl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
The canonical SMILES for 9-[2-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazol-9-yl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is Cc1cc(C)c(N2CN(c3ccc4c5ccccc5n(-c5ccc6c7ccncc7n7ccnc7c6c5)c4c3)c3ccccc32)c(C)c1.
What is the InChIKey of 9-[2-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazol-9-yl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
The InChIKey is CFNCUIDBTQLUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N6/c1-26-20-27(2)41(28(3)21-26)47-25-46(37-10-6-7-11-38(37)47)29-12-15-33-32-8-4-5-9-36(32)48(39(33)23-29)30-13-14-31-34-16-17-43-24-40(34)45-19-18-44-42(45)35(31)22-30/h4-24H,25H2,1-3H3.
What are the key properties of 9-[2-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazol-9-yl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
9-[2-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazol-9-yl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene has a molecular weight of 620.76 g/mol, XLogP of 10.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]carbazol-9-yl]-2,5,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 176782198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).